[Wien] thin films
Antônio Vanbderlei dos Santos
vandao at urisan.tche.br
Tue Feb 14 13:02:20 CET 2012
Dear users
I'm calculating thin films with the following structure. I find the
following error can anyone help me in calculation of thin films.
thank you
Title
CYZ LATTICE,NONEQUIV.ATOMS: 3
MODE OF CALC=RELA unit=bohr
5.950930 5.950930 19.648072 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.16666667
MULT= 1 ISPLIT= 8
Cu2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.33333333
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
---------------------------------------------------------------------------
> stop error
lapw1c 08048161 Unknown Unknown Unknown
lapw1c 085BFD10 Unknown Unknown Unknown
lapw1c 080482A1 Unknown Unknown Unknown
lapw1c 080674AF MAIN__ 42 lapw1_tmp_.F
lapw1c 08065143 inilpw_ 396 inilpw.f
lapw1c 080491FA atpar_ 178 atpar_tmp_.F
lapw1c 085555B1 Unknown Unknown Unknown
lapw1c 0853B14B Unknown Unknown Unknown
lapw1c 0853B82A Unknown Unknown Unknown
lapw1c 08571A88 Unknown Unknown Unknown
lapw1c 085B4045 Unknown Unknown Unknown
lapw1c 085B4ACD Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (24): end-of-file during read, unit 5, file
/home/vandao/WIEN2k/daniela/filmefen/filmefen.in1c
Invalid null command.
LAPW0 END
Invalid null command.
hup: Command not found.
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